6427080
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.7579   -1.3131   -0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -0.8781   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    0.2890    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -0.5100    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -0.0339   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    0.6605   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    1.1345   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    1.0020    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -0.3510    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -1.1713   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -1.7479    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    0.5962    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    1.1543   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249   -0.2692    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -1.3799    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -0.8704    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150   -0.3701   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    0.4984   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    0.7818   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    1.6033   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    2.1357   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    1.8553    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383   -0.4201    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6427080

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
69
56
85
55
95
16
94
42
1
83
8
72
96
43
38
84
88
40
23
91
86
37
27
15
92
24
90
21
29
81
54
3
25
46
77
19
47
52
60
87
50
66
5
89
74
62
44
32
2
93
59
48
6
39
76
65
33
7
63
31
70
41
71
75
13
49
73
12
61
9
18
67
17
64
35
58
30
34
68
36
45
78
14
57
80
22
11
79
26
82
28
10
20
51
53

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
21 0.15
22 0.15
23 0.06
5 0.14
7 -0.29
8 -0.14
9 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006211C800000038

>  <PUBCHEM_MMFF94_ENERGY>
10.4838

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16805603663684023869
12932764 1 16558455410186206860
14325111 11 18409729530451940736
14445660 50 18342466902285838745
190213 19 17775566420929164416
22485316 2 18260261936677705395
3248919 1 18129936759155311948
528716 315 18408610270374737655

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.18
1.2
0.67
3.04
0.02
-0.01
0.22
-0.08
-0.46
0.06
0.09
0
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
325.689

>  <PUBCHEM_SHAPE_VOLUME>
114.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
